Materials Data on Y2(MgZn)3 by Materials Project

Abstract

Mg3Zn3Y2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to three equivalent Mg and five Zn atoms. All Mg–Mg bond lengths are 3.03 Å. There are a spread of Mg–Zn bond distances ranging from 2.90–2.99 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Zn atoms. The Mg–Mg bond length is 3.11 Å. There are a spread of Mg–Zn bond distances ranging from 3.00–3.08 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to four Mg and four Y atoms. There are three shorter (3.08 Å) and one longer (3.11 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to three equivalent Mg and five Zn atoms. There are a spread of Y–Zn bond distances ranging from 2.89–3.05 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to one Mg and seven Zn atoms. There are a spread of Y–Zn bond distances ranging from 2.96–3.11 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to four Mg and four Y atoms. In the second Zn site, Zn is bonded in a body-centered cubic geometry to four Mg and four Y atoms. In the third Zn site, Zn is bonded in a body-centered cubic geometry to four Mg and four Y atoms.